2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide

• ChemBase ID: 4701
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: c1c(ccc2c1C[C@@H](C2)NC(=O)C(CCC)CCC)S(=O)(=O)N
• Canonical SMILES: CCCC(C(=O)N[C@H]1Cc2c(C1)ccc(c2)S(=O)(=O)N)CCC
• InChI: InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1
• InChIKey: XBYJCVDSFWJBSM-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide
• IUPAC Traditional name: 2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide
• Synonyms: N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide

Database IDs

• PubChem SID: 99443519; 160968133
• PubChem CID: 23653514

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9339917
• LogD (pH = 7.4): 2.9333785
• Log P: 2.9340053
• Molar Refractivity: 91.4733 cm^3
• Polarizability: 36.339478 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.97
• LOG S: -4.15
• Solubility (Water): 2.37e-02 g/l

DETAILS

DrugBank - DB07048

Drug information: experimental